BioLiP

PDB

BioLiP

PDB CCD ID:

TMY

Number of entries in BioLiP:

Chemical formula:

C21 H32 O6

InChI:

InChI=1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3

InChIKey:

WCYMJQXRLIDSAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OCC)Cc1c(OC)c(OC)c(OC)cc1C(=O)CCCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)OC)OC
CACTVS 3.370	CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC

Name:

ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate

ChEMBL:

CHEMBL5083439

ZINC:

ZINC000098209456

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).